3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide

C20H18ClN3O5S2 — CID 2578784

IUPAC3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1sc2ccccc2c1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H18ClN3O5S2/c21-17-15-6-1-2-7-16(15)30-18(17)20(26)23-22-19(25)13-4-3-5-14(12-13)31(27,28)24-8-10-29-11-9-24/h1-7,12H,8-11H2,(H,22,25)(H,23,26)
InChIKeyMTHYSQKQGMLVJE-UHFFFAOYSA-N
MW479.97 g/mol
LogP2.65
Rot. Bonds4

About 3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide

3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 2578784) has the molecular formula C20H18ClN3O5S2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
PubChem CID2578784
Molecular FormulaC20H18ClN3O5S2
Molecular Weight479.97 g/mol
Exact Mass479.04
IUPAC Name3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1sc2ccccc2c1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H18ClN3O5S2/c21-17-15-6-1-2-7-16(15)30-18(17)20(26)23-22-19(25)13-4-3-5-14(12-13)31(27,28)24-8-10-29-11-9-24/h1-7,12H,8-11H2,(H,22,25)(H,23,26)
InChIKeyMTHYSQKQGMLVJE-UHFFFAOYSA-N
XLogP2.65
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
CID 4879741
3,5-dichloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)benzohydrazide
CID 26654250
3,5-dimethyl-N'-(3-morpholin-4-ylsulfonylbenzoyl)benzohydrazide
CID 24642744
3-morpholin-4-ylsulfonyl-N'-phenylbenzohydrazide
CID 17016191
N'-(2-chlorophenyl)sulfonyl-3-morpholin-4-ylsulfonylbenzohydrazide
CID 42996196
2-chloro-N-[2-[2-(3-morpholin-4-ylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]benzamide
CID 2078880
(3-chloro-1-benzothiophen-2-yl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27828128
N-(4-hydroxyphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1081958
morpholin-4-yl-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 743019
3-chloro-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 54858474
(3-morpholin-4-ylsulfonylphenyl)-phenothiazin-10-ylmethanone
CID 1127088
N'-(3-chlorobenzoyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzohydrazide
CID 2578698

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide (CID 2578784) is 3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide is O=C(NNC(=O)c1sc2ccccc2c1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is MTHYSQKQGMLVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S2/c21-17-15-6-1-2-7-16(15)30-18(17)20(26)23-22-19(25)13-4-3-5-14(12-13)31(27,28)24-8-10-29-11-9-24/h1-7,12H,8-11H2,(H,22,25)(H,23,26).
What are the key properties of 3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 479.97 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 2578784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).