2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C23H29N3O5S2 — CID 4064782

IUPAC2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2)CC(C)O1
InChIInChI=1S/C23H29N3O5S2/c1-14-12-26(13-15(2)31-14)33(29,30)17-10-8-16(9-11-17)22(28)25-23-20(21(24)27)18-6-4-3-5-7-19(18)32-23/h8-11,14-15H,3-7,12-13H2,1-2H3,(H2,24,27)(H,25,28)
InChIKeyPXFNOTNOSHCJAS-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.17
Rot. Bonds5

About 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 4064782) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID4064782
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Name2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2)CC(C)O1
InChIInChI=1S/C23H29N3O5S2/c1-14-12-26(13-15(2)31-14)33(29,30)17-10-8-16(9-11-17)22(28)25-23-20(21(24)27)18-6-4-3-5-7-19(18)32-23/h8-11,14-15H,3-7,12-13H2,1-2H3,(H2,24,27)(H,25,28)
InChIKeyPXFNOTNOSHCJAS-UHFFFAOYSA-N
XLogP3.17
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23850802
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 23986794
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[6-propan-2-yl-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 23992507
6-acetyl-N-carbamoyl-2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4112414
N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 4052374
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 23879097
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 41072387
N-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16825443
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16862884
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 4089329
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 23739611

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 4064782) is 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2)CC(C)O1.
What is the InChIKey of 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is PXFNOTNOSHCJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-14-12-26(13-15(2)31-14)33(29,30)17-10-8-16(9-11-17)22(28)25-23-20(21(24)27)18-6-4-3-5-7-19(18)32-23/h8-11,14-15H,3-7,12-13H2,1-2H3,(H2,24,27)(H,25,28).
What are the key properties of 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4064782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).