ethane;methyl 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylmethanamine;(Z)-prop-1-en-1-amine

C31H47N5O2S3 — CID 142367143

About ethane;methyl 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylmethanamine;(Z)-prop-1-en-1-amine

ethane;methyl 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylmethanamine;(Z)-prop-1-en-1-amine (PubChem CID 142367143) has the molecular formula C31H47N5O2S3 and a molecular weight of 617.95 g/mol. Its IUPAC name is ethane;methyl 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylmethanamine;(Z)-prop-1-en-1-amine.

Molecular Properties

• Compound Name: ethane;methyl 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylmethanamine;(Z)-prop-1-en-1-amine
• PubChem CID: 142367143
• Molecular Formula: C31H47N5O2S3
• Molecular Weight: 617.95 g/mol
• Exact Mass: 617.29
• IUPAC Name: ethane;methyl 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylmethanamine;(Z)-prop-1-en-1-amine
• SMILES: C/C=C\N.CC.CC.CCCCSc1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)OC)c3)c2c1N.CNC
• InChI: InChI=1S/C22H21N3O2S3.C3H7N.C2H7N.2C2H6/c1-3-4-9-29-22-18(23)17-15(13-6-5-7-14(11-13)21(26)27-2)12-16(25-20(17)30-22)19-24-8-10-28-19;1-2-3-4;1-3-2;2*1-2/h5-8,10-12H,3-4,9,23H2,1-2H3;2-3H,4H2,1H3;3H,1-2H3;2*1-2H3/b;3-2-
• InChIKey: LVXMYLWUTFYBJR-OHDVSKATSA-N
• XLogP: 8.71
• TPSA: 116.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.95
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylmethanamine;(Z)-prop-1-en-1-amine?

The IUPAC name of ethane;methyl 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylmethanamine;(Z)-prop-1-en-1-amine (CID 142367143) is ethane;methyl 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylmethanamine;(Z)-prop-1-en-1-amine.

What is the SMILES notation for ethane;methyl 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylmethanamine;(Z)-prop-1-en-1-amine?

The canonical SMILES for ethane;methyl 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylmethanamine;(Z)-prop-1-en-1-amine is C/C=C\N.CC.CC.CCCCSc1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)OC)c3)c2c1N.CNC.

What is the InChIKey of ethane;methyl 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylmethanamine;(Z)-prop-1-en-1-amine?

The InChIKey is LVXMYLWUTFYBJR-OHDVSKATSA-N. The full InChI is InChI=1S/C22H21N3O2S3.C3H7N.C2H7N.2C2H6/c1-3-4-9-29-22-18(23)17-15(13-6-5-7-14(11-13)21(26)27-2)12-16(25-20(17)30-22)19-24-8-10-28-19;1-2-3-4;1-3-2;2*1-2/h5-8,10-12H,3-4,9,23H2,1-2H3;2-3H,4H2,1H3;3H,1-2H3;2*1-2H3/b;3-2-;;;.

What are the key properties of ethane;methyl 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylmethanamine;(Z)-prop-1-en-1-amine?

ethane;methyl 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylmethanamine;(Z)-prop-1-en-1-amine has a molecular weight of 617.95 g/mol, XLogP of 8.71, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 3-[3-amino-2-butylsulfanyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]benzoate;N-methylmethanamine;(Z)-prop-1-en-1-amine is sourced from PubChem (CID 142367143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).