trans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide

C17H19N3O3S — CID 124574240

IUPACtrans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2C[C@H]2c2sccc2C)ccc1NC(N)=O
InChIInChI=1S/C17H19N3O3S/c1-9-5-6-24-15(9)11-8-12(11)16(21)19-10-3-4-13(20-17(18)22)14(7-10)23-2/h3-7,11-12H,8H2,1-2H3,(H,19,21)(H3,18,20,22)/t11-,12-/m1/s1
InChIKeyNZWJXRNMLLCVNV-VXGBXAGGSA-N
MW345.42 g/mol
LogP3.30
Rot. Bonds5

About trans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide (PubChem CID 124574240) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is trans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide
PubChem CID124574240
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Nametrans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2C[C@H]2c2sccc2C)ccc1NC(N)=O
InChIInChI=1S/C17H19N3O3S/c1-9-5-6-24-15(9)11-8-12(11)16(21)19-10-3-4-13(20-17(18)22)14(7-10)23-2/h3-7,11-12H,8H2,1-2H3,(H,19,21)(H3,18,20,22)/t11-,12-/m1/s1
InChIKeyNZWJXRNMLLCVNV-VXGBXAGGSA-N
XLogP3.30
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide (CID 124574240) is trans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide is COc1cc(NC(=O)[C@@H]2C[C@H]2c2sccc2C)ccc1NC(N)=O.
What is the InChIKey of trans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The InChIKey is NZWJXRNMLLCVNV-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-9-5-6-24-15(9)11-8-12(11)16(21)19-10-3-4-13(20-17(18)22)14(7-10)23-2/h3-7,11-12H,8H2,1-2H3,(H,19,21)(H3,18,20,22)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[4-(carbamoylamino)-3-methoxyphenyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 124574240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).