7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide

C22H21ClN4O2S — CID 58988112

IUPAC7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESCOc1ccc(NC(=S)N2CCn3c(c(C(N)=O)c(Cl)c3-c3ccccc3)C2)cc1
InChIInChI=1S/C22H21ClN4O2S/c1-29-16-9-7-15(8-10-16)25-22(30)26-11-12-27-17(13-26)18(21(24)28)19(23)20(27)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H2,24,28)(H,25,30)
InChIKeyZCXUVGMKGPHHHD-UHFFFAOYSA-N
MW440.96 g/mol
LogP4.13
Rot. Bonds4

About 7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide

7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide (PubChem CID 58988112) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide.

Molecular Properties

Compound Name7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
PubChem CID58988112
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESCOc1ccc(NC(=S)N2CCn3c(c(C(N)=O)c(Cl)c3-c3ccccc3)C2)cc1
InChIInChI=1S/C22H21ClN4O2S/c1-29-16-9-7-15(8-10-16)25-22(30)26-11-12-27-17(13-26)18(21(24)28)19(23)20(27)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H2,24,28)(H,25,30)
InChIKeyZCXUVGMKGPHHHD-UHFFFAOYSA-N
XLogP4.13
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-N-[4-[3-(dimethylamino)propoxy]phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 58761846
4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 2460838
ethyl 4-[(8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]benzoate
CID 58761873
7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 59982181
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
N-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 134795446
1-[(4-methoxyphenyl)methyl]-2-methyl-4,5-diphenylpyrrole-3-carboxamide
CID 3491446
N-[4-[7-(4-methoxybenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]acetamide
CID 134801583
4-methoxy-N-[1-(phenylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218579
7-chloro-2-N-(oxan-4-yl)-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 58761884
benzamide;1-chloro-4-methoxybenzene;N-(4-methoxyphenyl)benzamide
CID 161282145
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17335407

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
The IUPAC name of 7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide (CID 58988112) is 7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide.
What is the SMILES notation for 7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
The canonical SMILES for 7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide is COc1ccc(NC(=S)N2CCn3c(c(C(N)=O)c(Cl)c3-c3ccccc3)C2)cc1.
What is the InChIKey of 7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
The InChIKey is ZCXUVGMKGPHHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-29-16-9-7-15(8-10-16)25-22(30)26-11-12-27-17(13-26)18(21(24)28)19(23)20(27)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H2,24,28)(H,25,30).
What are the key properties of 7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide?
7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide has a molecular weight of 440.96 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4-methoxyphenyl)carbamothioyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide is sourced from PubChem (CID 58988112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).