1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea

C17H20N4O2S — CID 137230501

IUPAC1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C17H20N4O2S/c1-21(7-11-18-10-4-5-24-15(10)16(22)19-11)17(23)20-14-12-8-2-3-9(6-8)13(12)14/h4-5,8-9,12-14H,2-3,6-7H2,1H3,(H,20,23)(H,18,19,22)/t8-,9-,12-,13+,14?/m0/s1
InChIKeyPGSWUAXEWXCXTH-QLTMFDIPSA-N
MW344.44 g/mol
LogP2.17
Rot. Bonds3

About 1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea

1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea (PubChem CID 137230501) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
PubChem CID137230501
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12
InChIInChI=1S/C17H20N4O2S/c1-21(7-11-18-10-4-5-24-15(10)16(22)19-11)17(23)20-14-12-8-2-3-9(6-8)13(12)14/h4-5,8-9,12-14H,2-3,6-7H2,1H3,(H,20,23)(H,18,19,22)/t8-,9-,12-,13+,14?/m0/s1
InChIKeyPGSWUAXEWXCXTH-QLTMFDIPSA-N
XLogP2.17
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea with MolForge

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Related Compounds

N,2-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 137294354
2-amino-N-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethyl]acetamide
CID 135968768
2-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 136967428
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
(3S,4S)-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 136689820
N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide
CID 135968758
1-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea
CID 135920669
3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea
CID 135920679
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
2-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethoxy]acetic acid
CID 135985121
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
methyl 5-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamoyl]thiophene-2-carboxylate
CID 137278323

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
The IUPAC name of 1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea (CID 137230501) is 1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea.
What is the SMILES notation for 1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
The canonical SMILES for 1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea is CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12.
What is the InChIKey of 1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
The InChIKey is PGSWUAXEWXCXTH-QLTMFDIPSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-21(7-11-18-10-4-5-24-15(10)16(22)19-11)17(23)20-14-12-8-2-3-9(6-8)13(12)14/h4-5,8-9,12-14H,2-3,6-7H2,1H3,(H,20,23)(H,18,19,22)/t8-,9-,12-,13+,14?/m0/s1.
What are the key properties of 1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea?
1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea has a molecular weight of 344.44 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea is sourced from PubChem (CID 137230501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).