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

C27H26ClN5O2S — CID 91094059

IUPACN-[(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
SMILESO=C(N[C@@H]1CCN2C(=O)N(c3ccc(N4CCCN=C4c4ccccc4)cc3)C[C@H]12)c1ccc(Cl)s1
InChIInChI=1S/C27H26ClN5O2S/c28-24-12-11-23(36-24)26(34)30-21-13-16-32-22(21)17-33(27(32)35)20-9-7-19(8-10-20)31-15-4-14-29-25(31)18-5-2-1-3-6-18/h1-3,5-12,21-22H,4,13-17H2,(H,30,34)/t21-,22-/m1/s1
InChIKeyMIFIGWPXVBTQRE-FGZHOGPDSA-N
MW520.06 g/mol
LogP4.87
Rot. Bonds5

About 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

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 (PubChem CID 91094059) has the molecular formula C27H26ClN5O2S and a molecular weight of 520.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID91094059
Molecular FormulaC27H26ClN5O2S
Molecular Weight520.06 g/mol
Exact Mass519.15
IUPAC NameN-[(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
SMILESO=C(N[C@@H]1CCN2C(=O)N(c3ccc(N4CCCN=C4c4ccccc4)cc3)C[C@H]12)c1ccc(Cl)s1
InChIInChI=1S/C27H26ClN5O2S/c28-24-12-11-23(36-24)26(34)30-21-13-16-32-22(21)17-33(27(32)35)20-9-7-19(8-10-20)31-15-4-14-29-25(31)18-5-2-1-3-6-18/h1-3,5-12,21-22H,4,13-17H2,(H,30,34)/t21-,22-/m1/s1
InChIKeyMIFIGWPXVBTQRE-FGZHOGPDSA-N
XLogP4.87
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.06
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-(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)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)-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-(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
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-[[(5S)-3-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 25114063
(3R,4S)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyrrolidine-1-carboxylic acid
CID 69439131
5-chloro-N-[(3R,4S)-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]oxolan-3-yl]thiophene-2-carboxamide
CID 90891307
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CID 164642664

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@@H]1CCN2C(=O)N(c3ccc(N4CCCN=C4c4ccccc4)cc3)C[C@H]12)c1ccc(Cl)s1.
What is the InChIKey of 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?
The InChIKey is MIFIGWPXVBTQRE-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H26ClN5O2S/c28-24-12-11-23(36-24)26(34)30-21-13-16-32-22(21)17-33(27(32)35)20-9-7-19(8-10-20)31-15-4-14-29-25(31)18-5-2-1-3-6-18/h1-3,5-12,21-22H,4,13-17H2,(H,30,34)/t21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 520.06 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91094059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).