(6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide

C22H22N4O2S — CID 135887673

IUPAC(6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
SMILESC[C@@H]1CCc2[nH]c3c(C(=O)N(C)Cc4nc5ccsc5c(=O)[nH]4)cccc3c2C1
InChIInChI=1S/C22H22N4O2S/c1-12-6-7-16-15(10-12)13-4-3-5-14(19(13)24-16)22(28)26(2)11-18-23-17-8-9-29-20(17)21(27)25-18/h3-5,8-9,12,24H,6-7,10-11H2,1-2H3,(H,23,25,27)/t12-/m1/s1
InChIKeyPRQUDAFYPOFHHW-GFCCVEGCSA-N
MW406.51 g/mol
LogP3.86
Rot. Bonds3

About (6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide

(6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (PubChem CID 135887673) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is (6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide.

Molecular Properties

Compound Name(6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
PubChem CID135887673
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name(6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
SMILESC[C@@H]1CCc2[nH]c3c(C(=O)N(C)Cc4nc5ccsc5c(=O)[nH]4)cccc3c2C1
InChIInChI=1S/C22H22N4O2S/c1-12-6-7-16-15(10-12)13-4-3-5-14(19(13)24-16)22(28)26(2)11-18-23-17-8-9-29-20(17)21(27)25-18/h3-5,8-9,12,24H,6-7,10-11H2,1-2H3,(H,23,25,27)/t12-/m1/s1
InChIKeyPRQUDAFYPOFHHW-GFCCVEGCSA-N
XLogP3.86
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]naphthalene-1-carboxamide
CID 135926948
N,3-dimethyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2-phenylchromene-8-carboxamide
CID 135887584
N,2-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 137294354
(2R)-N-[3-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 135925798
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
2-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]furan-3-carboxamide
CID 136729376
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 135955535
N,6-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 46431053
(6R)-6-methyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 95139505
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
(3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 136689820
2,4-dichloro-5-fluoro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 135926949

Frequently Asked Questions

What is the IUPAC name of (6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
The IUPAC name of (6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (CID 135887673) is (6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide.
What is the SMILES notation for (6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
The canonical SMILES for (6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide is C[C@@H]1CCc2[nH]c3c(C(=O)N(C)Cc4nc5ccsc5c(=O)[nH]4)cccc3c2C1.
What is the InChIKey of (6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
The InChIKey is PRQUDAFYPOFHHW-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-12-6-7-16-15(10-12)13-4-3-5-14(19(13)24-16)22(28)26(2)11-18-23-17-8-9-29-20(17)21(27)25-18/h3-5,8-9,12,24H,6-7,10-11H2,1-2H3,(H,23,25,27)/t12-/m1/s1.
What are the key properties of (6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
(6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N,6-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide is sourced from PubChem (CID 135887673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).