(4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide

C23H31N7O2S2 — CID 90362123

IUPAC(4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide
SMILESCN(C)CCNC(=O)N(Cc1nccs1)C(=O)[C@@H]1C[C@@H]2Cc3c(sc(N)c3C#N)C[C@H]2N(C)C1
InChIInChI=1S/C23H31N7O2S2/c1-28(2)6-4-27-23(32)30(13-20-26-5-7-33-20)22(31)15-8-14-9-16-17(11-24)21(25)34-19(16)10-18(14)29(3)12-15/h5,7,14-15,18H,4,6,8-10,12-13,25H2,1-3H3,(H,27,32)/t14-,15-,18-/m1/s1
InChIKeyVXSAFNPODHXKOU-IIDMSEBBSA-N
MW501.68 g/mol
LogP1.99
Rot. Bonds6

About (4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide

(4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide (PubChem CID 90362123) has the molecular formula C23H31N7O2S2 and a molecular weight of 501.68 g/mol. Its IUPAC name is (4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide.

Molecular Properties

Compound Name(4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide
PubChem CID90362123
Molecular FormulaC23H31N7O2S2
Molecular Weight501.68 g/mol
Exact Mass501.20
IUPAC Name(4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide
SMILESCN(C)CCNC(=O)N(Cc1nccs1)C(=O)[C@@H]1C[C@@H]2Cc3c(sc(N)c3C#N)C[C@H]2N(C)C1
InChIInChI=1S/C23H31N7O2S2/c1-28(2)6-4-27-23(32)30(13-20-26-5-7-33-20)22(31)15-8-14-9-16-17(11-24)21(25)34-19(16)10-18(14)29(3)12-15/h5,7,14-15,18H,4,6,8-10,12-13,25H2,1-3H3,(H,27,32)/t14-,15-,18-/m1/s1
InChIKeyVXSAFNPODHXKOU-IIDMSEBBSA-N
XLogP1.99
TPSA118.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide?
The IUPAC name of (4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide (CID 90362123) is (4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide.
What is the SMILES notation for (4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide?
The canonical SMILES for (4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide is CN(C)CCNC(=O)N(Cc1nccs1)C(=O)[C@@H]1C[C@@H]2Cc3c(sc(N)c3C#N)C[C@H]2N(C)C1.
What is the InChIKey of (4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide?
The InChIKey is VXSAFNPODHXKOU-IIDMSEBBSA-N. The full InChI is InChI=1S/C23H31N7O2S2/c1-28(2)6-4-27-23(32)30(13-20-26-5-7-33-20)22(31)15-8-14-9-16-17(11-24)21(25)34-19(16)10-18(14)29(3)12-15/h5,7,14-15,18H,4,6,8-10,12-13,25H2,1-3H3,(H,27,32)/t14-,15-,18-/m1/s1.
What are the key properties of (4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide?
(4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide has a molecular weight of 501.68 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide is sourced from PubChem (CID 90362123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).