(1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H18N2O6S2 — CID 51706043

IUPAC(1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H18N2O6S2/c1-28-20(27)12-5-7-30-18(12)21-15(23)11-4-6-29-17(11)22-16(24)13-9-2-3-10(8-9)14(13)19(25)26/h2-7,9-10,13-14H,8H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t9-,10+,13-,14+/m1/s1
InChIKeyBRAWOEFNIXTRGW-QOBDMFJFSA-N
MW446.51 g/mol
LogP3.31
Rot. Bonds6

About (1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51706043) has the molecular formula C20H18N2O6S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51706043
Molecular FormulaC20H18N2O6S2
Molecular Weight446.51 g/mol
Exact Mass446.06
IUPAC Name(1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H18N2O6S2/c1-28-20(27)12-5-7-30-18(12)21-15(23)11-4-6-29-17(11)22-16(24)13-9-2-3-10(8-9)14(13)19(25)26/h2-7,9-10,13-14H,8H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t9-,10+,13-,14+/m1/s1
InChIKeyBRAWOEFNIXTRGW-QOBDMFJFSA-N
XLogP3.31
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18557780
(1R,2S,3R,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98299948
(1R,2S,3S,4R)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98088116
(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 840176
(1R,2R,3S,4R)-3-(1,3-thiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720494
(1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100807206
3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17377525
(1R,2R,3R,4R)-3-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124791118
(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11895894
(1R,2S,3R,4S)-3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11906855
methyl 2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 2808577
(1R,2R,3R,4R)-3-[(5-ethyl-3-methoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124720694

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51706043) is (1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BRAWOEFNIXTRGW-QOBDMFJFSA-N. The full InChI is InChI=1S/C20H18N2O6S2/c1-28-20(27)12-5-7-30-18(12)21-15(23)11-4-6-29-17(11)22-16(24)13-9-2-3-10(8-9)14(13)19(25)26/h2-7,9-10,13-14H,8H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t9-,10+,13-,14+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 446.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51706043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).