N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide

C19H19ClN4O3S3 — CID 67582883

IUPACN'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide
SMILESCc1c(S(=O)(=O)N[C@H]2CCN(CN=C(N)c3cccs3)C2=O)sc2ccc(Cl)cc12
InChIInChI=1S/C19H19ClN4O3S3/c1-11-13-9-12(20)4-5-15(13)29-19(11)30(26,27)23-14-6-7-24(18(14)25)10-22-17(21)16-3-2-8-28-16/h2-5,8-9,14,23H,6-7,10H2,1H3,(H2,21,22)/t14-/m0/s1
InChIKeyDVCUTLIHXWYVCM-AWEZNQCLSA-N
MW483.04 g/mol
LogP3.17
Rot. Bonds6

About N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide

N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide (PubChem CID 67582883) has the molecular formula C19H19ClN4O3S3 and a molecular weight of 483.04 g/mol. Its IUPAC name is N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide
PubChem CID67582883
Molecular FormulaC19H19ClN4O3S3
Molecular Weight483.04 g/mol
Exact Mass482.03
IUPAC NameN'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide
SMILESCc1c(S(=O)(=O)N[C@H]2CCN(CN=C(N)c3cccs3)C2=O)sc2ccc(Cl)cc12
InChIInChI=1S/C19H19ClN4O3S3/c1-11-13-9-12(20)4-5-15(13)29-19(11)30(26,27)23-14-6-7-24(18(14)25)10-22-17(21)16-3-2-8-28-16/h2-5,8-9,14,23H,6-7,10H2,1H3,(H2,21,22)/t14-/m0/s1
InChIKeyDVCUTLIHXWYVCM-AWEZNQCLSA-N
XLogP3.17
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.04
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
5-chloro-N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 69355327
5-chloro-N-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 59056257
1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-ethylpiperidine
CID 58906119
N-[(3S)-1-[(4-aminothieno[3,2-d]pyrimidin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-chloro-1-benzothiophene-2-sulfonamide
CID 70121875
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
2-pyrrol-1-ylethyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]cyclohexa-2,4-diene-1-carboxylate
CID 66806536
(3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118952778
5-chloro-N-[1-[3-(5-chloro-1H-indol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 71151795
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
CID 11266391
5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide
CID 88940037

Frequently Asked Questions

What is the IUPAC name of N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide (CID 67582883) is N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide is Cc1c(S(=O)(=O)N[C@H]2CCN(CN=C(N)c3cccs3)C2=O)sc2ccc(Cl)cc12.
What is the InChIKey of N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide?
The InChIKey is DVCUTLIHXWYVCM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19ClN4O3S3/c1-11-13-9-12(20)4-5-15(13)29-19(11)30(26,27)23-14-6-7-24(18(14)25)10-22-17(21)16-3-2-8-28-16/h2-5,8-9,14,23H,6-7,10H2,1H3,(H2,21,22)/t14-/m0/s1.
What are the key properties of N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide?
N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide has a molecular weight of 483.04 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(3S)-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide is sourced from PubChem (CID 67582883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).