5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide

C11H14ClNO2S3 — CID 146080055

IUPAC5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide
SMILESO=C(NCC1(O)CSCCSC1)c1ccc(Cl)s1
InChIInChI=1S/C11H14ClNO2S3/c12-9-2-1-8(18-9)10(14)13-5-11(15)6-16-3-4-17-7-11/h1-2,15H,3-7H2,(H,13,14)
InChIKeyPZYVEPNNIQIPSD-UHFFFAOYSA-N
MW323.89 g/mol
LogP2.34
Rot. Bonds3

About 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide

5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide (PubChem CID 146080055) has the molecular formula C11H14ClNO2S3 and a molecular weight of 323.89 g/mol. Its IUPAC name is 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide
PubChem CID146080055
Molecular FormulaC11H14ClNO2S3
Molecular Weight323.89 g/mol
Exact Mass322.99
IUPAC Name5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide
SMILESO=C(NCC1(O)CSCCSC1)c1ccc(Cl)s1
InChIInChI=1S/C11H14ClNO2S3/c12-9-2-1-8(18-9)10(14)13-5-11(15)6-16-3-4-17-7-11/h1-2,15H,3-7H2,(H,13,14)
InChIKeyPZYVEPNNIQIPSD-UHFFFAOYSA-N
XLogP2.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]thiophene-2-carboxamide
CID 97042595
5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methoxybenzamide
CID 146080294
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide
CID 146080090
5-chloro-N-[(1-piperidin-1-ylcyclohexyl)methyl]thiophene-2-carboxamide
CID 25161511
3,6-dichloro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-2-carboxamide
CID 71981848
5-chloro-N-[[2-(chloromethyl)cyclopentyl]methyl]thiophene-2-carboxamide
CID 114306808
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-1,3-benzothiazole-2-carboxamide
CID 146080771
2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide
CID 146074781
N-(2-amino-2-methylpropyl)-5-chlorothiophene-2-carboxamide
CID 81483239
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-4-propan-2-yloxybenzamide
CID 146080338
N-[(3-hydroxythiolan-3-yl)methyl]thiadiazole-5-carboxamide
CID 166208940
6-chloro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-2-carboxamide
CID 111596999

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide (CID 146080055) is 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide is O=C(NCC1(O)CSCCSC1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide?
The InChIKey is PZYVEPNNIQIPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S3/c12-9-2-1-8(18-9)10(14)13-5-11(15)6-16-3-4-17-7-11/h1-2,15H,3-7H2,(H,13,14).
What are the key properties of 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide?
5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide has a molecular weight of 323.89 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 146080055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).