6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C23H31N5O4S2 — CID 16896338

IUPAC6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(CC)C4)cc2)CC1
InChIInChI=1S/C23H31N5O4S2/c1-3-26-11-13-28(14-12-26)34(31,32)17-7-5-16(6-8-17)22(30)25-23-20(21(24)29)18-9-10-27(4-2)15-19(18)33-23/h5-8H,3-4,9-15H2,1-2H3,(H2,24,29)(H,25,30)
InChIKeyNCVWTJBDVVPXOS-UHFFFAOYSA-N
MW505.67 g/mol
LogP1.80
Rot. Bonds7

About 6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 16896338) has the molecular formula C23H31N5O4S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID16896338
Molecular FormulaC23H31N5O4S2
Molecular Weight505.67 g/mol
Exact Mass505.18
IUPAC Name6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(CC)C4)cc2)CC1
InChIInChI=1S/C23H31N5O4S2/c1-3-26-11-13-28(14-12-26)34(31,32)17-7-5-16(6-8-17)22(30)25-23-20(21(24)29)18-9-10-27(4-2)15-19(18)33-23/h5-8H,3-4,9-15H2,1-2H3,(H2,24,29)(H,25,30)
InChIKeyNCVWTJBDVVPXOS-UHFFFAOYSA-N
XLogP1.80
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 16896338) is 6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCN1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(CC)C4)cc2)CC1.
What is the InChIKey of 6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is NCVWTJBDVVPXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S2/c1-3-26-11-13-28(14-12-26)34(31,32)17-7-5-16(6-8-17)22(30)25-23-20(21(24)29)18-9-10-27(4-2)15-19(18)33-23/h5-8H,3-4,9-15H2,1-2H3,(H2,24,29)(H,25,30).
What are the key properties of 6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 505.67 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[[4-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 16896338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).