N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide

C23H26ClN5O4S2 — CID 91037315

IUPACN-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
SMILESCS(=O)(=O)N=C(c1ccc(N2C[C@@H]3[C@H](NC(=O)c4ccc(Cl)s4)CCN3C2=O)cc1)N1CCCC1
InChIInChI=1S/C23H26ClN5O4S2/c1-35(32,33)26-21(27-11-2-3-12-27)15-4-6-16(7-5-15)29-14-18-17(10-13-28(18)23(29)31)25-22(30)19-8-9-20(24)34-19/h4-9,17-18H,2-3,10-14H2,1H3,(H,25,30)/t17-,18-/m1/s1
InChIKeyZBCZYLRMBQAIBI-QZTJIDSGSA-N
MW536.08 g/mol
LogP3.02
Rot. Bonds5

About N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide

N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide (PubChem CID 91037315) has the molecular formula C23H26ClN5O4S2 and a molecular weight of 536.08 g/mol. Its IUPAC name is N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
PubChem CID91037315
Molecular FormulaC23H26ClN5O4S2
Molecular Weight536.08 g/mol
Exact Mass535.11
IUPAC NameN-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
SMILESCS(=O)(=O)N=C(c1ccc(N2C[C@@H]3[C@H](NC(=O)c4ccc(Cl)s4)CCN3C2=O)cc1)N1CCCC1
InChIInChI=1S/C23H26ClN5O4S2/c1-35(32,33)26-21(27-11-2-3-12-27)15-4-6-16(7-5-15)29-14-18-17(10-13-28(18)23(29)31)25-22(30)19-8-9-20(24)34-19/h4-9,17-18H,2-3,10-14H2,1H3,(H,25,30)/t17-,18-/m1/s1
InChIKeyZBCZYLRMBQAIBI-QZTJIDSGSA-N
XLogP3.02
TPSA102.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.08
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(7R,7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91389203
N-[(7R,7aR)-2-[4-[1-(dimethylamino)cyclopentyl]phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91421560
N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91215690
5-chloro-N-[2-[[4-[(Z)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 11752034
N-[(7R,7aR)-2-[4-[1-[(dimethylamino)methyl]cyclobutyl]phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91105647
N-[(7R,7aR)-3-oxo-2-[4-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91071994
N-[(7R,7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91094059
N-[(7R,7aR)-2-[4-[4-(dimethylamino)-2-methylbutan-2-yl]phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91275507
N-[(7R,7aR)-2-[4-(2-methyl-4-morpholin-4-ylbutan-2-yl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 90796074
5-chloro-N-[(3R,4S)-1-methylsulfonyl-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 69216244
(3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid
CID 69439131
(8aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 173179657

Frequently Asked Questions

What is the IUPAC name of N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide (CID 91037315) is N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide is CS(=O)(=O)N=C(c1ccc(N2C[C@@H]3[C@H](NC(=O)c4ccc(Cl)s4)CCN3C2=O)cc1)N1CCCC1.
What is the InChIKey of N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide?
The InChIKey is ZBCZYLRMBQAIBI-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H26ClN5O4S2/c1-35(32,33)26-21(27-11-2-3-12-27)15-4-6-16(7-5-15)29-14-18-17(10-13-28(18)23(29)31)25-22(30)19-8-9-20(24)34-19/h4-9,17-18H,2-3,10-14H2,1H3,(H,25,30)/t17-,18-/m1/s1.
What are the key properties of N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide?
N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide has a molecular weight of 536.08 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R,7aR)-2-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 91037315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).