ethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C24H31N5O4S — CID 2936577

IUPACethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)CN3CCN(C)CC3)c2C(=O)Nc2ccccc2)C1
InChIInChI=1S/C24H31N5O4S/c1-3-33-24(32)29-10-9-18-19(15-29)34-23(21(18)22(31)25-17-7-5-4-6-8-17)26-20(30)16-28-13-11-27(2)12-14-28/h4-8H,3,9-16H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyVRWABJBPIILMPW-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.70
Rot. Bonds6

About ethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 2936577) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID2936577
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Nameethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)CN3CCN(C)CC3)c2C(=O)Nc2ccccc2)C1
InChIInChI=1S/C24H31N5O4S/c1-3-33-24(32)29-10-9-18-19(15-29)34-23(21(18)22(31)25-17-7-5-4-6-8-17)26-20(30)16-28-13-11-27(2)12-14-28/h4-8H,3,9-16H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyVRWABJBPIILMPW-UHFFFAOYSA-N
XLogP2.70
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-5-methyl-4-oxo-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 1075653
3-Benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N~6~,N~6~,5-trimethyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-D]pyrimidine-6-carboxamide
CID 4232233
Ethyl 4-[4-[(3-carbamoyl-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3496355
2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxo-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl]acetamide
CID 3362111
Ethyl 4-[4-({3-carbamoyl-6-ethyl-4H,5H,6H,7H-thieno[2,3-C]pyridin-2-YL}carbamoyl)benzenesulfonyl]piperazine-1-carboxylate
CID 3285956
ethyl 3-(anilinocarbonyl)-2-[(4-morpholinylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
CID 1300245
ethyl 4-hydroxy-2-phenyl-1,5,6,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate
CID 3236572
N-[3-(acetylamino)phenyl]-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
CID 3239865
ethyl 2-(2-fluorophenyl)-4-hydroxy-1,5,6,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate
CID 3826713
ethyl 2-[4-(dimethylamino)phenyl]-4-hydroxy-1,5,6,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate
CID 4124932
ethyl 4-[4-[(3-carbamoyl-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 5105134
Ethyl 3-(4-ethylphenyl)-2,4-dioxo-1-{2-oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl}-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-D]pyrimidine-7(2H)-carboxylate
CID 6620074

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 2936577) is ethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCN(C)CC3)c2C(=O)Nc2ccccc2)C1.
What is the InChIKey of ethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is VRWABJBPIILMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-3-33-24(32)29-10-9-18-19(15-29)34-23(21(18)22(31)25-17-7-5-4-6-8-17)26-20(30)16-28-13-11-27(2)12-14-28/h4-8H,3,9-16H2,1-2H3,(H,25,31)(H,26,30).
What are the key properties of ethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-(phenylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 2936577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).