[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone

C44H43ClN8O4S2 — CID 70298405

IUPAC[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2)sc(Nc2ccccc2)c1C(=O)N1CCNCC1.Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1C(=O)N1CCNCC1
InChIInChI=1S/C22H21ClN4O2S.C22H22N4O2S/c23-15-8-6-14(7-9-15)19(28)20-18(24)17(22(29)27-12-10-25-11-13-27)21(30-20)26-16-4-2-1-3-5-16;23-18-17(22(28)26-13-11-24-12-14-26)21(25-16-9-5-2-6-10-16)29-20(18)19(27)15-7-3-1-4-8-15/h1-9,25-26H,10-13,24H2;1-10,24-25H,11-14,23H2
InChIKeyOKINHOKLXCIIQL-UHFFFAOYSA-N
MW847.47 g/mol
LogP7.35
Rot. Bonds10

About [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone

[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone (PubChem CID 70298405) has the molecular formula C44H43ClN8O4S2 and a molecular weight of 847.47 g/mol. Its IUPAC name is [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone
PubChem CID70298405
Molecular FormulaC44H43ClN8O4S2
Molecular Weight847.47 g/mol
Exact Mass846.25
IUPAC Name[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2)sc(Nc2ccccc2)c1C(=O)N1CCNCC1.Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1C(=O)N1CCNCC1
InChIInChI=1S/C22H21ClN4O2S.C22H22N4O2S/c23-15-8-6-14(7-9-15)19(28)20-18(24)17(22(29)27-12-10-25-11-13-27)21(30-20)26-16-4-2-1-3-5-16;23-18-17(22(28)26-13-11-24-12-14-26)21(25-16-9-5-2-6-10-16)29-20(18)19(27)15-7-3-1-4-8-15/h1-9,25-26H,10-13,24H2;1-10,24-25H,11-14,23H2
InChIKeyOKINHOKLXCIIQL-UHFFFAOYSA-N
XLogP7.35
TPSA174.92 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500847.47
LogP ≤ 57.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone?
The IUPAC name of [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone (CID 70298405) is [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone?
The canonical SMILES for [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone is Nc1c(C(=O)c2ccc(Cl)cc2)sc(Nc2ccccc2)c1C(=O)N1CCNCC1.Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1C(=O)N1CCNCC1.
What is the InChIKey of [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone?
The InChIKey is OKINHOKLXCIIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S.C22H22N4O2S/c23-15-8-6-14(7-9-15)19(28)20-18(24)17(22(29)27-12-10-25-11-13-27)21(30-20)26-16-4-2-1-3-5-16;23-18-17(22(28)26-13-11-24-12-14-26)21(25-16-9-5-2-6-10-16)29-20(18)19(27)15-7-3-1-4-8-15/h1-9,25-26H,10-13,24H2;1-10,24-25H,11-14,23H2.
What are the key properties of [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone?
[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone has a molecular weight of 847.47 g/mol, XLogP of 7.35, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 70298405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).