3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide

C42H41N9O3S6 — CID 130296064

IUPAC3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(-c2cc(-c3ncc(Cc4ncc(-c5cc(-c6nccs6)nc6sc(S(=O)CCCC)c(N)c56)[nH]4)s3)nc3sc(S(=O)CCCC)c(N)c23)c1
InChIInChI=1S/C42H41N9O3S6/c1-4-7-15-59(53)41-34(43)32-26(23-10-9-11-24(17-23)36(52)45-12-6-3)19-29(51-39(32)57-41)38-48-21-25(56-38)18-31-47-22-30(49-31)27-20-28(37-46-13-14-55-37)50-40-33(27)35(44)42(58-40)60(54)16-8-5-2/h6,9-11,13-14,17,19-22H,3-5,7-8,12,15-16,18,43-44H2,1-2H3,(H,45,52)(H,47,49)
InChIKeyQXXJTFPJTNVVSD-UHFFFAOYSA-N
MW912.25 g/mol
LogP9.70
Rot. Bonds17

About 3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide

3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide (PubChem CID 130296064) has the molecular formula C42H41N9O3S6 and a molecular weight of 912.25 g/mol. Its IUPAC name is 3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide
PubChem CID130296064
Molecular FormulaC42H41N9O3S6
Molecular Weight912.25 g/mol
Exact Mass911.17
IUPAC Name3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(-c2cc(-c3ncc(Cc4ncc(-c5cc(-c6nccs6)nc6sc(S(=O)CCCC)c(N)c56)[nH]4)s3)nc3sc(S(=O)CCCC)c(N)c23)c1
InChIInChI=1S/C42H41N9O3S6/c1-4-7-15-59(53)41-34(43)32-26(23-10-9-11-24(17-23)36(52)45-12-6-3)19-29(51-39(32)57-41)38-48-21-25(56-38)18-31-47-22-30(49-31)27-20-28(37-46-13-14-55-37)50-40-33(27)35(44)42(58-40)60(54)16-8-5-2/h6,9-11,13-14,17,19-22H,3-5,7-8,12,15-16,18,43-44H2,1-2H3,(H,45,52)(H,47,49)
InChIKeyQXXJTFPJTNVVSD-UHFFFAOYSA-N
XLogP9.70
TPSA195.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.25
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide?
The IUPAC name of 3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide (CID 130296064) is 3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide?
The canonical SMILES for 3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1cccc(-c2cc(-c3ncc(Cc4ncc(-c5cc(-c6nccs6)nc6sc(S(=O)CCCC)c(N)c56)[nH]4)s3)nc3sc(S(=O)CCCC)c(N)c23)c1.
What is the InChIKey of 3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide?
The InChIKey is QXXJTFPJTNVVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N9O3S6/c1-4-7-15-59(53)41-34(43)32-26(23-10-9-11-24(17-23)36(52)45-12-6-3)19-29(51-39(32)57-41)38-48-21-25(56-38)18-31-47-22-30(49-31)27-20-28(37-46-13-14-55-37)50-40-33(27)35(44)42(58-40)60(54)16-8-5-2/h6,9-11,13-14,17,19-22H,3-5,7-8,12,15-16,18,43-44H2,1-2H3,(H,45,52)(H,47,49).
What are the key properties of 3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide?
3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide has a molecular weight of 912.25 g/mol, XLogP of 9.70, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-6-[5-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-thiazol-2-yl]-2-butylsulfinylthieno[2,3-b]pyridin-4-yl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 130296064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).