[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine — IUPAC name, SMILES, InChIKey & properties

Name: [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine

[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine (PubChem CID 157226244) has the molecular formula C65H73N13O6S7 and a molecular weight of 1356.85 g/mol. Its IUPAC name is [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name	[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine
PubChem CID	157226244
Molecular Formula	C65H73N13O6S7
Molecular Weight	1356.85 g/mol
Exact Mass	1355.39
IUPAC Name	[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine
SMILES	CCCCS(=O)C1=C(N)c2c(C3=CN=C(C)C3)cc(-c3nccs3)nc2C1.CCCCS(=O)c1oc2nc(-c3nccs3)cc(C3=CN=C(C)C3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)NCCN(C)C)cc3)c2c1N
InChI	InChI=1S/C26H31N5O3S3.C20H22N4OS2.C19H20N4O2S2/c1-4-5-14-37(33)25-22(27)21-19(15-20(30-24(21)36-25)23-28-11-13-35-23)18-8-6-17(7-9-18)16-34-26(32)29-10-12-31(2)3;1-3-4-7-27(25)17-10-15-18(19(17)21)14(13-8-12(2)23-11-13)9-16(24-15)20-22-5-6-26-20;1-3-4-7-27(24)19-16(20)15-13(12-8-11(2)22-10-12)9-14(23-17(15)25-19)18-21-5-6-26-18/h6-9,11,13,15H,4-5,10,12,14,16,27H2,1-3H3,(H,29,32);5-6,9,11H,3-4,7-8,10,21H2,1-2H3;5-6,9-10H,3-4,7-8,20H2,1-2H3
InChIKey	ATOLJADSWFBJRM-UHFFFAOYSA-N
XLogP	14.15
TPSA	286.04 Å²
H-Bond Donors	4
H-Bond Acceptors	22
Rotatable Bonds	23
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.85
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Analyze [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine?

The IUPAC name of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine (CID 157226244) is [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine.

What is the SMILES notation for [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine?

The canonical SMILES for [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine is CCCCS(=O)C1=C(N)c2c(C3=CN=C(C)C3)cc(-c3nccs3)nc2C1.CCCCS(=O)c1oc2nc(-c3nccs3)cc(C3=CN=C(C)C3)c2c1N.CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)NCCN(C)C)cc3)c2c1N.

What is the InChIKey of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine?

The InChIKey is ATOLJADSWFBJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S3.C20H22N4OS2.C19H20N4O2S2/c1-4-5-14-37(33)25-22(27)21-19(15-20(30-24(21)36-25)23-28-11-13-35-23)18-8-6-17(7-9-18)16-34-26(32)29-10-12-31(2)3;1-3-4-7-27(25)17-10-15-18(19(17)21)14(13-8-12(2)23-11-13)9-16(24-15)20-22-5-6-26-20;1-3-4-7-27(24)19-16(20)15-13(12-8-11(2)22-10-12)9-14(23-17(15)25-19)18-21-5-6-26-18/h6-9,11,13,15H,4-5,10,12,14,16,27H2,1-3H3,(H,29,32);5-6,9,11H,3-4,7-8,10,21H2,1-2H3;5-6,9-10H,3-4,7-8,20H2,1-2H3.

What are the key properties of [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine?

Where does this data come from?

All data for [4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methyl N-[2-(dimethylamino)ethyl]carbamate;6-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-2-(1,3-thiazol-2-yl)-7H-cyclopenta[b]pyridin-5-amine;2-butylsulfinyl-4-(2-methyl-3H-pyrrol-4-yl)-6-(1,3-thiazol-2-yl)furo[2,3-b]pyridin-3-amine is sourced from PubChem (CID 157226244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).